(2S)-N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 653401
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H24N6O/c1-11-15-13(17-18(11)2)16-14(21)20-9-5-6-12(20)10-19-7-3-4-8-19/h12H,3-10H2,1-2H3,(H,16,17,21)/t12-/m0/s1
• InChIKey: CKHOYRVJFPEMKI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(dimethyl-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.644348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4049644
• LogD (pH = 7.4): -0.77930206
• Log P: 0.7579605
• 摩尔折射率: 94.6266 cm^3
• 极化性: 30.631523 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.22
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3